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Macitentan

CAT: 0804-HY-14184-04Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-14184-04Size:50 mg
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Description
Macitentan (ACT-064992) is an orally active, non-peptide dual ETA and ETB (endothelin receptor) antagonist. Macitentan has the potential for idiopathic pulmonary fibrosis (IPF) and pulmonary arterial hypertension (PAH) [1].
CAS Number
441798-33-0
Product Name Alternative
ACT-064992
UNSPSC
12352005
Hazard Statement
H360
Target
Apoptosis; Endothelin Receptor
Type
Reference compound
Related Pathways
Apoptosis; GPCR/G Protein
Applications
COVID-19-immunoregulation
Field of Research
Cardiovascular Disease; Endocrinology; Cancer
Assay Protocol
https://www.medchemexpress.com/Macitentan.html
Concentration
10mM
Purity
99.87
Solubility
DMSO : ≥ 50 mg/mL
Smiles
BrC1=CN=C(OCCOC2=C(C3=CC=C(Br)C=C3)C(NS(NCCC)(=O)=O)=NC=N2)N=C1
Molecular Formula
C19H20Br2N6O4S
Molecular Weight
588.27
Precautions
H360
References & Citations
[1]Corallo C, et al. Bosentan and macitentan prevent the endothelial-to-mesenchymal transition (EndoMT) in systemic sclerosis: in vitro study. Arthritis Res Ther. 2016 Oct 6;18 (1) :228.|[2]Sen S, et al. Renal, retinal and cardiac changes in type 2 diabetes are attenuated by macitentan, a dual endothelin receptor antagonist. Life Sci. 2012 Apr 13.|[3]Bruderer S, et al. Effect of cyclosporine and rifampin on the pharmacokinetics of macitentan, a tissue-targeting dual endothelin receptor antagonist. AAPS J. 2012 Mar;14 (1) :68-78.|[4]Kim SJ, et al. Antivascular therapy for multidrug-resistant ovarian tumors by macitentan, a dual endothelin receptor antagonist. Transl Oncol. 2012 Feb;5 (1) :39-47.
Shipping Conditions
Room Temperature
Storage Conditions
-20°C, 3 years; 4°C, 2 years (Powder)
Scientific Category
Reference compound1
Clinical Information
Launched
Isoform
ETA; ETB

Chemical Information

Macitentan

Macitentan is a member of the class of sulfamides in which the two amino groups of sulfonamide are substituted by 5-(4-bromophenyl)-6-{2-[(5-bromopyrimidin-2-yl)oxy]ethoxy}pyrimidin-4-yl and propyl groups. An orphan drug used for the treatment of pulmonary arterial hypertension. It has a role as an antihypertensive agent, an endothelin receptor antagonist and an orphan drug. It is an aromatic ether, a ring assembly, an organobromine compound, a member of pyrimidines and a member of sulfamides. It is functionally related to an ethylene glycol and an ACT-132577.

CAS Number441798-33-0
PubChem CID16004692
IUPAC Name5-(4-bromophenyl)-6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-N-(propylsulfamoyl)pyrimidin-4-amine
Molecular FormulaC19H20Br2N6O4S
Molecular Weight588.3
XLogP3.7
Topological Polar Surface Area137
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count10
Rotatable Bond Count11
Heavy Atom Count32
Formal Charge0
Complexity642
SMILES
CCCNS(=O)(=O)NC1=C(C(=NC=N1)OCCOC2=NC=C(C=N2)Br)C3=CC=C(C=C3)Br
InChI
InChI=1S/C19H20Br2N6O4S/c1-2-7-26-32(28,29)27-17-16(13-3-5-14(20)6-4-13)18(25-12-24-17)30-8-9-31-19-22-10-15(21)11-23-19/h3-6,10-12,26H,2,7-9H2,1H3,(H,24,25,27)
InChIKey
JGCMEBMXRHSZKX-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Macitentan
CAS: 441798-33-0
CID: 16004692
Formula: C19H20Br2N6O4S
MW: 588.3
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight588.3
XLogP33.7
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count10
Rotatable Bond Count11
Exact Mass587.96130
Monoisotopic Mass585.96335
Topological Polar Surface Area137 Ų
Heavy Atom Count32
Formal Charge0
Complexity642
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Alternative Products

CatalogName
T2561-01Macitentan

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